NP-MRD: Showing NP-Card for Malibatol A (NP0025723)

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Record Information

Version

1.0

Created at

2021-06-19 17:46:24 UTC

Updated at

2021-06-29 23:50:50 UTC

NP-MRD ID

NP0025723

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malibatol A

Provided By

JEOL Database JEOL Logo

Description

Malibatol A is found in Hopea malibato, Hopea utilis, Vitis amurensis, Vitis coignetiae , Vitis labrusca and Vitis vinifera . It was first documented in 2001 (Tanaka, T., et al.). Based on a literature review very few articles have been published on (8R,9S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]Heptadeca-1(16),2(7),3,5,10(17),11,13-heptaene-4,6,9,12-tetrol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119463D          

 55 60  0  0  0  0            999 V2000
    2.0080    3.8690   -6.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119463D          

 55 60  0  0  0  0            999 V2000
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    1.4462    3.0074   -6.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6609    3.1410   -4.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    4.5559   -6.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    1.8992   -7.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    0.2902   -6.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -1.2368   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8625   -3.3961   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -3.0128    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.5830   -3.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879   -0.7992   -4.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -1.2767   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -1.3845    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -0.9328    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780    1.5818    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    3.8875    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    4.6942    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    2.5385    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    0.2538    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -1.8849    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -3.0977    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    2.3510   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    3.9392   -4.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 32 33  1  0  0  0  0
 14 13  1  0  0  0  0
 25 26  2  0  0  0  0
 13 32  1  0  0  0  0
 26 27  1  0  0  0  0
 13 12  2  0  0  0  0
 27 28  2  0  0  0  0
 14  8  2  0  0  0  0
 28 30  1  0  0  0  0
  8  7  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
 24 25  1  0  0  0  0
  7  6  1  0  0  0  0
  6 15  2  0  0  0  0
  5  4  2  0  0  0  0
 15 16  1  0  0  0  0
  4  3  1  0  0  0  0
 12 10  1  0  0  0  0
  3  2  2  0  0  0  0
 23 16  2  0  0  0  0
  2 35  1  0  0  0  0
 32 24  1  0  0  0  0
 35 34  2  0  0  0  0
 34  5  1  0  0  0  0
  6  5  1  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
 10  9  2  0  0  0  0
 18 19  1  0  0  0  0
 17 18  2  0  0  0  0
 28 29  1  0  0  0  0
  9  8  1  0  0  0  0
 21 22  1  0  0  0  0
 18 20  1  0  0  0  0
 10 11  1  0  0  0  0
 15 14  1  0  0  0  0
 32 52  1  1  0  0  0
 20 21  2  0  0  0  0
 24 46  1  1  0  0  0
 12 41  1  0  0  0  0
  9 39  1  0  0  0  0
 17 42  1  0  0  0  0
 20 44  1  0  0  0  0
 33 53  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
  4 38  1  0  0  0  0
  3 37  1  0  0  0  0
 35 55  1  0  0  0  0
 34 54  1  0  0  0  0
  1 36  1  0  0  0  0
 19 43  1  0  0  0  0
 29 49  1  0  0  0  0
 22 45  1  0  0  0  0
 11 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025723

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C2C3=C(O1)C([H])=C(O[H])C([H])=C3[C@@]([H])(O[H])[C@]([H])(C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C2C([H])=C(O[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H20O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,27,29-34H/t23-,27-/m1/s1

> <INCHI_KEY>
GCOPXRXOORFRHV-YIXXDRMTSA-N

> <FORMULA>
C28H20O7

> <MOLECULAR_WEIGHT>
468.461

> <EXACT_MASS>
468.120902984

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
48.22597874275793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8R,9S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-1(16),2(7),3,5,10,12,14(17)-heptaene-4,6,9,12-tetrol

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.660077063999999

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.975755117906804

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.32163884359192

> <JCHEM_PKA_STRONGEST_BASIC>
-2.834139536376006

> <JCHEM_POLAR_SURFACE_AREA>
134.52

> <JCHEM_REFRACTIVITY>
129.3158

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,9S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-1(16),2(7),3,5,10,12,14(17)-heptaene-4,6,9,12-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 60  0  0  0  0  0  0  0  0999 V2000
    2.0080    3.8690   -6.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    3.0074   -6.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    1.9877   -6.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485    1.0826   -5.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    1.1894   -4.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479    0.2382   -3.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -0.0605   -3.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039   -0.8772   -2.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -1.4173   -2.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242   -2.2158   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621   -2.7853   -1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -2.4134   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852   -1.8175   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -1.0895   -1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -0.4561   -2.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -0.5960   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928   -0.6692   -2.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -0.8933   -2.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330   -0.9519   -3.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -1.0855   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -1.0467    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -1.2761    1.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.7915   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.7186    0.7112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0861    0.7106    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    1.7706    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818    3.0847    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730    3.3594    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505    4.6545    1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073    2.3370    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    1.0196    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183   -1.8960    0.5908 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2073   -3.1827    0.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655    2.2325   -3.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    3.1410   -4.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    4.5559   -6.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    1.8992   -7.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    0.2902   -6.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -1.2368   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8625   -3.3961   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -3.0128    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.5830   -3.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879   -0.7992   -4.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -1.2767   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -1.3845    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -0.9328    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780    1.5818    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    3.8875    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    4.6942    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    2.5385    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    0.2538    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -1.8849    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -3.0977    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    2.3510   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    3.9392   -4.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 23  1  0
 23 24  1  0
 32 33  1  0
 14 13  1  0
 25 26  2  0
 13 32  1  0
 26 27  1  0
 13 12  2  0
 27 28  2  0
 14  8  2  0
 28 30  1  0
  8  7  1  0
 30 31  2  0
 31 25  1  0
 24 25  1  0
  7  6  1  0
  6 15  2  0
  5  4  2  0
 15 16  1  0
  4  3  1  0
 12 10  1  0
  3  2  2  0
 23 16  2  0
  2 35  1  0
 32 24  1  0
 35 34  2  0
 34  5  1  0
  6  5  1  0
 16 17  1  0
  2  1  1  0
 10  9  2  0
 18 19  1  0
 17 18  2  0
 28 29  1  0
  9  8  1  0
 21 22  1  0
 18 20  1  0
 10 11  1  0
 15 14  1  0
 32 52  1  1
 20 21  2  0
 24 46  1  1
 12 41  1  0
  9 39  1  0
 17 42  1  0
 20 44  1  0
 33 53  1  0
 26 47  1  0
 27 48  1  0
 30 50  1  0
 31 51  1  0
  4 38  1  0
  3 37  1  0
 35 55  1  0
 34 54  1  0
  1 36  1  0
 19 43  1  0
 29 49  1  0
 22 45  1  0
 11 40  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0       2.008   3.869  -6.964  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.446   3.007  -6.069  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.645   1.988  -6.568  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.049   1.083  -5.687  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.260   1.189  -4.306  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.348   0.238  -3.383  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.655  -0.061  -3.659  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.104  -0.877  -2.670  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.381  -1.417  -2.582  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.624  -2.216  -1.467  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.862  -2.785  -1.365  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.663  -2.413  -0.474  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.385  -1.817  -0.567  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.101  -1.089  -1.738  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.068  -0.456  -2.253  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.434  -0.596  -1.752  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.493  -0.669  -2.680  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.798  -0.893  -2.256  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.833  -0.952  -3.142  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.083  -1.085  -0.917  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.043  -1.047   0.008  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.327  -1.276   1.328  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.708  -0.792  -0.376  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.618  -0.719   0.711  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.086   0.711   0.930  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.008   1.771   1.061  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.582   3.085   1.266  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.773   3.359   1.357  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.151   4.654   1.550  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.707   2.337   1.261  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.278   1.020   1.060  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.418  -1.896   0.591  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.207  -3.183   0.546  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.065   2.232  -3.822  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.661   3.141  -4.702  0.00  0.00           C+0
HETATM   36  H   UNK     0       2.489   4.556  -6.473  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.479   1.899  -7.638  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.582   0.290  -6.085  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.132  -1.237  -3.340  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.862  -3.396  -0.609  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.897  -3.013   0.403  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.294  -0.583  -3.744  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.488  -0.799  -4.038  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.108  -1.277  -0.618  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.289  -1.385   1.429  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.104  -0.933   1.674  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.078   1.582   1.006  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.308   3.888   1.356  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.121   4.694   1.556  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.771   2.539   1.341  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.045   0.254   1.005  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.012  -1.885   1.515  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.089  -3.098   0.950  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.225   2.351  -2.752  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.278   3.939  -4.302  0.00  0.00           H+0
CONECT    1    2   36                                                       
CONECT    2    3   35    1                                                  
CONECT    3    4    2   37                                                  
CONECT    4    5    3   38                                                  
CONECT    5    4   34    6                                                  
CONECT    6    7   15    5                                                  
CONECT    7    8    6                                                       
CONECT    8   14    7    9                                                  
CONECT    9   10    8   39                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10   40                                                       
CONECT   12   13   10   41                                                  
CONECT   13   14   32   12                                                  
CONECT   14   13    8   15                                                  
CONECT   15    6   16   14                                                  
CONECT   16   15   23   17                                                  
CONECT   17   16   18   42                                                  
CONECT   18   19   17   20                                                  
CONECT   19   18   43                                                       
CONECT   20   18   21   44                                                  
CONECT   21   23   22   20                                                  
CONECT   22   21   45                                                       
CONECT   23   21   24   16                                                  
CONECT   24   23   25   32   46                                             
CONECT   25   26   31   24                                                  
CONECT   26   25   27   47                                                  
CONECT   27   26   28   48                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28   49                                                       
CONECT   30   28   31   50                                                  
CONECT   31   30   25   51                                                  
CONECT   32   33   13   24   52                                             
CONECT   33   32   53                                                       
CONECT   34   35    5   54                                                  
CONECT   35    2   34   55                                                  
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    9                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   22                                                            
CONECT   46   24                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   29                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
CONECT   55   35                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

RDKit          3D

55 60  0  0  0  0  0  0  0  0999 V2000
    2.0080    3.8690   -6.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    3.0074   -6.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    1.9877   -6.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485    1.0826   -5.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    1.1894   -4.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479    0.2382   -3.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -0.0605   -3.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039   -0.8772   -2.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -1.4173   -2.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242   -2.2158   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621   -2.7853   -1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -2.4134   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852   -1.8175   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -1.0895   -1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -0.4561   -2.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -0.5960   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928   -0.6692   -2.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -0.8933   -2.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330   -0.9519   -3.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -1.0855   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -1.0467    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -1.2761    1.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.7915   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.7186    0.7112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0861    0.7106    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    1.7706    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818    3.0847    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730    3.3594    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505    4.6545    1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073    2.3370    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    1.0196    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183   -1.8960    0.5908 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2073   -3.1827    0.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655    2.2325   -3.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    3.1410   -4.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    4.5559   -6.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    1.8992   -7.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    0.2902   -6.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -1.2368   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8625   -3.3961   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -3.0128    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.5830   -3.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879   -0.7992   -4.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -1.2767   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -1.3845    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -0.9328    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780    1.5818    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    3.8875    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    4.6942    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    2.5385    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    0.2538    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -1.8849    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -3.0977    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    2.3510   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    3.9392   -4.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 23  1  0
 23 24  1  0
 32 33  1  0
 14 13  1  0
 25 26  2  0
 13 32  1  0
 26 27  1  0
 13 12  2  0
 27 28  2  0
 14  8  2  0
 28 30  1  0
  8  7  1  0
 30 31  2  0
 31 25  1  0
 24 25  1  0
  7  6  1  0
  6 15  2  0
  5  4  2  0
 15 16  1  0
  4  3  1  0
 12 10  1  0
  3  2  2  0
 23 16  2  0
  2 35  1  0
 32 24  1  0
 35 34  2  0
 34  5  1  0
  6  5  1  0
 16 17  1  0
  2  1  1  0
 10  9  2  0
 18 19  1  0
 17 18  2  0
 28 29  1  0
  9  8  1  0
 21 22  1  0
 18 20  1  0
 10 11  1  0
 15 14  1  0
 32 52  1  1
 20 21  2  0
 24 46  1  1
 12 41  1  0
  9 39  1  0
 17 42  1  0
 20 44  1  0
 33 53  1  0
 26 47  1  0
 27 48  1  0
 30 50  1  0
 31 51  1  0
  4 38  1  0
  3 37  1  0
 35 55  1  0
 34 54  1  0
  1 36  1  0
 19 43  1  0
 29 49  1  0
 22 45  1  0
 11 40  1  0
M  END

View in JSmol

Synonyms

Value	Source
1,7a-Bis(4-hydroxyphenyl)-6,7-dihydro-2-oxa-2H-dibenz[CD,H]azulene-4,6b,8,10-tetrol	Generator
1,7Α-bis(4-hydroxyphenyl)-6,7-dihydro-2-oxa-2H-dibenz[CD,H]azulene-4,6β,8,10-tetrol	Generator

Chemical Formula

C₂₈H₂₀O₇

Average Mass

468.4610 Da

Monoisotopic Mass

468.12090 Da

IUPAC Name

(8R,9S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-1(16),2(7),3,5,10,12,14(17)-heptaene-4,6,9,12-tetrol

Traditional Name

(8R,9S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-1(16),2(7),3,5,10,12,14(17)-heptaene-4,6,9,12-tetrol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C2C3=C(O1)C([H])=C(O[H])C([H])=C3[C@@]([H])(O[H])[C@]([H])(C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C2C([H])=C(O[H])C([H])=C1O[H]

InChI Identifier

InChI=1S/C28H20O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,27,29-34H/t23-,27-/m1/s1

InChI Key

GCOPXRXOORFRHV-YIXXDRMTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hopea malibato	Plant	KNApSAcK
Hopea utilis	JEOL database	Tanaka, T., et al, Chem. Pharm. Bull. 49, 785 (2001)
Vitis amurensis	Plant	KNApSAcK
Vitis coignetiae	Plant	KNApSAcK
Vitis labrusca	Plant	KNApSAcK
Vitis vinifera L.	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.76	ALOGPS
logP	4.66	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.32	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	134.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	129.32 m³·mol⁻¹	ChemAxon
Polarizability	48.23 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101940877

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanaka, T., et al. (2001). Tanaka, T., et al, Chem. Pharm. Bull. 49, 785 (2001). Chem. Pharm. Bull..

Showing NP-Card for Malibatol A (NP0025723)

MOL for NP0025723 (Malibatol A)

3D MOL for NP0025723 (Malibatol A)

3D SDF for NP0025723 (Malibatol A)

3D-SDF for NP0025723 (Malibatol A)

PDB for NP0025723 (Malibatol A)

3D PDB for NP0025723 (Malibatol A)

SMILES for NP0025723 (Malibatol A)

INCHI for NP0025723 (Malibatol A)

Structure for NP0025723 (Malibatol A)

3D Structure for NP0025723 (Malibatol A)